PubChemLite - Acetic acid, [[3-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]oxy]-, 2-acetylhydrazide (C28H31Cl2N7O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)NNC(=O)COC(C)(C)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl

InChI

InChI=1S/C28H31Cl2N7O4S/c1-17(38)32-33-24(39)15-41-28(5,6)12-11-18-7-9-22(20(29)13-18)31-25(40)16-42-26-34-35-36-37(26)23-10-8-19(14-21(23)30)27(2,3)4/h7-10,13-14H,15-16H2,1-6H3,(H,31,40)(H,32,38)(H,33,39)

InChIKey

QFUMWQXCVUZRJD-UHFFFAOYSA-N

Compound name

N-[4-[3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-3-methylbut-1-ynyl]-2-chlorophenyl]-2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	632.16078	252.4
[M+Na]+	654.14272	257.5
[M-H]-	630.14622	253.8
[M+NH4]+	649.18732	250.8
[M+K]+	670.11666	251.6
[M+H-H2O]+	614.15076	236.2
[M+HCOO]-	676.15170	248.2
[M+CH3COO]-	690.16735	262.9
[M+Na-2H]-	652.12817	247.6
[M]+	631.15295	253.6
[M]-	631.15405	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.16078

252.4

[M+Na]+

654.14272

257.5

[M-H]-

630.14622

253.8

[M+NH4]+

649.18732

250.8

[M+K]+

670.11666

251.6

[M+H-H2O]+

614.15076

236.2

[M+HCOO]-

676.15170

248.2

[M+CH3COO]-

690.16735

262.9

[M+Na-2H]-

652.12817

247.6

[M]+

631.15295

253.6

[M]-

631.15405

253.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetic acid, [[3-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]oxy]-, 2-acetylhydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe